1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide

C17H20N4O3S — CID 155744867

IUPAC1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CC3CCC3)c12
InChIInChI=1S/C17H20N4O3S/c1-23-14-8-13(10-21-7-3-6-18-21)9-15-16(14)17(19-24-15)20-25(22)11-12-4-2-5-12/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,19,20)
InChIKeyUFZIYYSULXEYSY-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.96
Rot. Bonds7

About 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide

1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide (PubChem CID 155744867) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
PubChem CID155744867
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide
SMILESCOc1cc(Cn2cccn2)cc2onc(NS(=O)CC3CCC3)c12
InChIInChI=1S/C17H20N4O3S/c1-23-14-8-13(10-21-7-3-6-18-21)9-15-16(14)17(19-24-15)20-25(22)11-12-4-2-5-12/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,19,20)
InChIKeyUFZIYYSULXEYSY-UHFFFAOYSA-N
XLogP2.96
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-3-yl)methanesulfinamide
CID 155744844
2-cyclopropyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]propane-1-sulfinamide
CID 155744843
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]oxane-3-sulfinamide
CID 155744845
2-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]ethanesulfinamide
CID 155744850
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(3-methylcyclohexyl)methanesulfonamide
CID 155428706
1-(methoxymethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]cyclopropane-1-sulfinamide
CID 155744871
3-[[cyclohexyl(methyl)sulfamoyl]amino]-4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazole
CID 155428656
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(oxan-4-yl)methanesulfonamide
CID 155414272
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-3,5-dimethylcyclohexane-1-sulfonamide
CID 155744828
N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1-(5-oxaspiro[3.5]nonan-6-yl)methanesulfonamide
CID 155428812
1-(2,2-difluorocyclopropyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfonamide
CID 155428633
N-[4-cyclopropyloxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,4,6-trimethoxybenzenesulfonamide
CID 155423045

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide?
The IUPAC name of 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide (CID 155744867) is 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide.
What is the SMILES notation for 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide?
The canonical SMILES for 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)CC3CCC3)c12.
What is the InChIKey of 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide?
The InChIKey is UFZIYYSULXEYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-23-14-8-13(10-21-7-3-6-18-21)9-15-16(14)17(19-24-15)20-25(22)11-12-4-2-5-12/h3,6-9,12H,2,4-5,10-11H2,1H3,(H,19,20).
What are the key properties of 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide?
1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide has a molecular weight of 360.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]methanesulfinamide is sourced from PubChem (CID 155744867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).